(6S)-4-amino-6-(3,4-dichlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
Formula:C19H13N3OCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6S)-4-amino-6-(3,4-dichlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is a drug-like molecule.
| MolName | (6S)-4-amino-6-(3,4-dichlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile |
| MolecularFormula | C19H13N3OCl2S |
| Smiles | Cc1cc(C)nc2c1c(OC(N)=C([C@@H]1c(cc3)cc(Cl)c3Cl)C#N)c1s2 |
| InChI | InChI=1S/C19H13Cl2N3OS/c1-8-5-9(2)24-19-14(8)16-17(26-19)15(11(7-22)18(23)25-16)10-3-4-12(20)13(21)6-10/h3-6,15H,23H2,1-2H3/t15-/m0/s1 |
| InChIK | WDZNERBGWLUGRM-HNNXBMFYSA-N |
| TotalMolweight | 402.304 |
| Molweight | 402.304 |
| MonoisotopicMass | 401.015636 |
| CLogP | 4.4523 |
| CLogS | -8.43 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 279.83 |
| Relative PSA | 0.25072 |
| PolarSurfaceArea | 100.17 |
| Druglikeness | -3.4367 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (6S)-4-amino-6-(3,4-dichlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile | 2 - (6S)-4-amino-6-(3,4-dichlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
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